2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one

C20H21N3O — CID 10403681

IUPAC2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1CC1CCCCC1
InChIInChI=1S/C20H21N3O/c24-20-18-11-5-4-10-17(18)19(16-9-6-12-21-13-16)22-23(20)14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2
InChIKeyPLAGILLSMDXINS-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.04
Rot. Bonds3

About 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one

2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one (PubChem CID 10403681) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one
PubChem CID10403681
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1CC1CCCCC1
InChIInChI=1S/C20H21N3O/c24-20-18-11-5-4-10-17(18)19(16-9-6-12-21-13-16)22-23(20)14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2
InChIKeyPLAGILLSMDXINS-UHFFFAOYSA-N
XLogP4.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one (CID 10403681) is 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one is O=c1c2ccccc2c(-c2cccnc2)nn1CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is PLAGILLSMDXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20-18-11-5-4-10-17(18)19(16-9-6-12-21-13-16)22-23(20)14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2.
What are the key properties of 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one?
2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 319.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 10403681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).